Details of the Drug

General Information of Drug (ID: DMYMKZC)

Drug Name
PMID29649907-Compound-28
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 527.6
Logarithm of the Partition Coefficient (xlogp) 6.9
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C33H35FN2O3
IUPAC Name
methyl (E)-3-[3-[[(1R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-[deuterio-[4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
Canonical SMILES
[2H]C(C1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C)N(C3=CC(=CC(=C3)/C=C/C(=O)OC)F)C(=O)C4C[C@H]5CC[C@@H]4C5
InChI
InChI=1S/C33H35FN2O3/c1-35(2)29-13-11-26(12-14-29)25-8-4-22(5-9-25)21-36(33(38)31-19-23-6-10-27(31)16-23)30-18-24(17-28(34)20-30)7-15-32(37)39-3/h4-5,7-9,11-15,17-18,20,23,27,31H,6,10,16,19,21H2,1-3H3/b15-7+/t23-,27+,31?/m0/s1/i21D/t21?,23-,27+,31?
InChIKey
OQLFJJIBJUSVIK-YNEPWPPESA-N
Cross-matching ID
PubChem CID
126652917
TTD ID
D0OM2M

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Farnesoid X-activated receptor (FXR) TTS4UGC NR1H4_HUMAN Agonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Farnesoid X-activated receptor (FXR) DTT NR1H4 5.72E-01 0.39 1.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Farnesoid X receptor modulators 2014-present: a patent review.Expert Opin Ther Pat. 2018 May;28(5):351-364.